(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

C18H21NO28S4-6 — CID 140671869

About (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 140671869) has the molecular formula C18H21NO28S4-6 and a molecular weight of 827.61 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 140671869
• Molecular Formula: C18H21NO28S4-6
• Molecular Weight: 827.61 g/mol
• Exact Mass: 826.92
• IUPAC Name: (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC2[C@@H](COS(=O)(=O)[O-])O[C@H](OC3[C@H](C(=O)[O-])OC(O)[C@H](OS(=O)(=O)[O-])[C@H]3O)[C@H](NS(=O)(=O)[O-])[C@H]2O)O1
• InChI: InChI=1S/C18H27NO28S4/c20-3-1-4(14(23)24)41-18(9(3)46-50(34,35)36)44-10-5(2-40-49(31,32)33)42-17(6(7(10)21)19-48(28,29)30)45-11-8(22)12(47-51(37,38)39)16(27)43-13(11)15(25)26/h1,3,5-13,16-22,27H,2H2,(H,23,24)(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-6/t3-,5+,6+,7+,8-,9+,10?,11?,12+,13+,16?,17+,18-/m0/s1
• InChIKey: ZIEMMUYURKUPMB-VNBQTHTKSA-H
• XLogP: -11.39
• TPSA: 475.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.61
LogP ≤ 5	-11.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 140671869) is (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC2[C@@H](COS(=O)(=O)[O-])O[C@H](OC3[C@H](C(=O)[O-])OC(O)[C@H](OS(=O)(=O)[O-])[C@H]3O)[C@H](NS(=O)(=O)[O-])[C@H]2O)O1.

What is the InChIKey of (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is ZIEMMUYURKUPMB-VNBQTHTKSA-H. The full InChI is InChI=1S/C18H27NO28S4/c20-3-1-4(14(23)24)41-18(9(3)46-50(34,35)36)44-10-5(2-40-49(31,32)33)42-17(6(7(10)21)19-48(28,29)30)45-11-8(22)12(47-51(37,38)39)16(27)43-13(11)15(25)26/h1,3,5-13,16-22,27H,2H2,(H,23,24)(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-6/t3-,5+,6+,7+,8-,9+,10?,11?,12+,13+,16?,17+,18-/m0/s1.

What are the key properties of (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 827.61 g/mol, XLogP of -11.39, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 140671869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).